(4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

C27H29N3O5 — CID 1292484

IUPAC(4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1OC
InChIInChI=1S/C27H29N3O5/c1-27(2)13-17-23(18(31)14-27)22(16-11-20(34-4)21(35-5)12-19(16)33-3)24-25(28-17)29-30(26(24)32)15-9-7-6-8-10-15/h6-12,22,28-29H,13-14H2,1-5H3/t22-/m1/s1
InChIKeyLQOFWYSQVALTGH-JOCHJYFZSA-N
MW475.55 g/mol
LogP4.39
Rot. Bonds5

About (4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

(4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 1292484) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is (4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID1292484
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name(4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1OC
InChIInChI=1S/C27H29N3O5/c1-27(2)13-17-23(18(31)14-27)22(16-11-20(34-4)21(35-5)12-19(16)33-3)24-25(28-17)29-30(26(24)32)15-9-7-6-8-10-15/h6-12,22,28-29H,13-14H2,1-5H3/t22-/m1/s1
InChIKeyLQOFWYSQVALTGH-JOCHJYFZSA-N
XLogP4.39
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-7,7-dimethyl-2-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 41137811
4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 2948573
[4-[(4R)-7,7-dimethyl-3,5-dioxo-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]-2-methoxyphenyl] acetate
CID 1299180
(4S)-4-(2-chlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 40632245
7,7-dimethyl-2,4-diphenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 17121928
2-[(4R)-7,7-dimethyl-3,5-dioxo-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoic acid
CID 27878074
(4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878114
(4S)-7,7-dimethyl-2-phenyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 1086591
(4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878134
(4S)-7,7-dimethyl-2-phenyl-4-pyridin-3-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 7119545
(4R)-7,7-dimethyl-2-phenyl-4-pyridin-3-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 7119546
(4S)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878019

Frequently Asked Questions

What is the IUPAC name of (4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (CID 1292484) is (4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is COc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1OC.
What is the InChIKey of (4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is LQOFWYSQVALTGH-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-27(2)13-17-23(18(31)14-27)22(16-11-20(34-4)21(35-5)12-19(16)33-3)24-25(28-17)29-30(26(24)32)15-9-7-6-8-10-15/h6-12,22,28-29H,13-14H2,1-5H3/t22-/m1/s1.
What are the key properties of (4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
(4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 475.55 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 1292484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).